energy matching with lammps + dt optimal

softmaterialslab / nanoconfinement-md

This code allows users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.

Apache License 2.0

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energy matching with lammps + dt optimal #105

Open jadhao opened 5 years ago

jadhao commented 5 years ago

please send a PR on the latest master with the fixes in lammps template for energy matching also is dt = 0.0005 too low? I think you had checked that it works with dt = 0.001. If yes, lets do the latter as it is a 2X speedup.